[Wien] Re: [WIEN]: 100atomfix_lapw annihilates some lm's

[Kevin Jorissen]

Hello Peter,

I downloaded the new convert_in2.  It seems there are still problems.
The last lm-combination -6 6 gets lost.  Are you sure you need only 195
positions?  Counting the first blank in the line, I count 196 positions.

The repetition problem seems not to have been remedied.
With the old convert_in2, There was a truncation to (I suppose, haven't
counted them) 121 positions when doing convert_in2 for the first time, and
then another truncation (because of the extra blanks now present) when doing
it for the second time.
When I repeat the new convert_in2 twice, the lm-list simply disappears.  (I
get the first three lines, then a line containing 'WIEN2k_03', and then
nothing).  This happens also for cases with short lm-lists (NSYM=48).

Could you please try to convert my .in2c file?  It'll only take a second,
and maybe there's an error in it that you could point out to me.

Thanks,

Kevin.


----- Original Message -----
From: "Peter Blaha" <pblaha at zeus.theochem.tuwien.ac.at>
To: <wien at zeus.theochem.tuwien.ac.at>
Sent: Wednesday, July 16, 2003 11:28 AM
Subject: Re: [Wien] Re: [WIEN]: 100atomfix_lapw annihilates some lm's


> > To my knowledge, this message has never been replied to.  Today I had a
> > similar experience : the lm list was truncated when executing
"100atomfix"
> > in a particular directory.  In my case (P1 space group) it happened at
the
> > first call of 100atomfix, and the list (originally generated using
WIEN2K_02
> > and containing everything up to 6 -6) now ends at -5 2.
> >
> > In Lyudmila's case, the feature in 100atomfix_in2 that detects whether
or
> > not case.in2 already has 100atom format seems to fail, but that cannot
> > explain my experience.
> > Am I doing something wrong?
>
> I could verify both problems (I'm just surprised that this happened again.
> I thought such problems were already fixed before and nobody else
complained.
>
> The truncation problem is for LM lists longer than 121 characters. I
> changed convert_in2.f for reading up to 195 characters.
>
> The "repetition" problem has also been fixed (hopefully).
>
> Updates are on the web.
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
> Email: blaha at theochem.tuwien.ac.at    WWW:
http://info.tuwien.ac.at/theochem/
> --------------------------------------------------------------------------
>
> _______________________________________________
> Wien mailing list
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>
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